3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione

C37H54N7O8P — CID 145163526

IUPAC3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione
SMILESCON1C(=O)CCC1=O.COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)C(C)CC(C)(C)N2CCCCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C32H47N6O5P.C5H7NO3/c1-23(2)37(24(3)4)44(43-19-11-16-33)42-18-10-9-17-36-30-21-31(41-8)29(20-28(30)25(5)22-32(36,6)7)35-34-26-12-14-27(15-13-26)38(39)40;1-9-6-4(7)2-3-5(6)8/h12-15,20-21,23-25H,9-11,17-19,22H2,1-8H3;2-3H2,1H3/b35-34+;
InChIKeyPRLCQGXBQUNCMW-LOSWNTLOSA-N
MW755.85 g/mol
LogP8.88
Rot. Bonds17

About 3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione

3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione (PubChem CID 145163526) has the molecular formula C37H54N7O8P and a molecular weight of 755.85 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione
PubChem CID145163526
Molecular FormulaC37H54N7O8P
Molecular Weight755.85 g/mol
Exact Mass755.38
IUPAC Name3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione
SMILESCON1C(=O)CCC1=O.COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)C(C)CC(C)(C)N2CCCCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C32H47N6O5P.C5H7NO3/c1-23(2)37(24(3)4)44(43-19-11-16-33)42-18-10-9-17-36-30-21-31(41-8)29(20-28(30)25(5)22-32(36,6)7)35-34-26-12-14-27(15-13-26)38(39)40;1-9-6-4(7)2-3-5(6)8/h12-15,20-21,23-25H,9-11,17-19,22H2,1-8H3;2-3H2,1H3/b35-34+;
InChIKeyPRLCQGXBQUNCMW-LOSWNTLOSA-N
XLogP8.88
TPSA172.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.85
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione (CID 145163526) is 3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione is CON1C(=O)CCC1=O.COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)C(C)CC(C)(C)N2CCCCOP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione?
The InChIKey is PRLCQGXBQUNCMW-LOSWNTLOSA-N. The full InChI is InChI=1S/C32H47N6O5P.C5H7NO3/c1-23(2)37(24(3)4)44(43-19-11-16-33)42-18-10-9-17-36-30-21-31(41-8)29(20-28(30)25(5)22-32(36,6)7)35-34-26-12-14-27(15-13-26)38(39)40;1-9-6-4(7)2-3-5(6)8/h12-15,20-21,23-25H,9-11,17-19,22H2,1-8H3;2-3H2,1H3/b35-34+;.
What are the key properties of 3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione?
3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione has a molecular weight of 755.85 g/mol, XLogP of 8.88, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butoxy]phosphanyl]oxypropanenitrile;1-methoxypyrrolidine-2,5-dione is sourced from PubChem (CID 145163526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).